5-methylhexan-3-one

• ChemBase ID: 108048
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCC(=O)CC(C)C
• Canonical SMILES: CCC(=O)CC(C)C
• InChI: InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h6H,4-5H2,1-3H3
• InChIKey: DXVYLFHTJZWTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhexan-3-one
• IUPAC Traditional name: 5-methyl-3-hexanone
• Synonyms: ETHYL ISOBUTYL KETONE

Database IDs

• CAS Number: 623-56-3
• PubChem SID: 162095112
• PubChem CID: 12187

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2389393
• LogD (pH = 7.4): 2.2389393
• Log P: 2.2389393
• Molar Refractivity: 34.5982 cm^3
• Polarizability: 13.697401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205880

MP Biomedicals Rare Chemical collection